2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C17H21N3O2S — CID 135519937

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCCC(C)N1C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-11-6-5-7-12(2)20(11)15(21)10-23-17-18-14-9-4-3-8-13(14)16(22)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19,22)
InChIKeyIQEOFRJWEZJVJS-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.80
Rot. Bonds3

About 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135519937) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135519937
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCC1CCCC(C)N1C(=O)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-11-6-5-7-12(2)20(11)15(21)10-23-17-18-14-9-4-3-8-13(14)16(22)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19,22)
InChIKeyIQEOFRJWEZJVJS-UHFFFAOYSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135519937) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is CC1CCCC(C)N1C(=O)CSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is IQEOFRJWEZJVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-6-5-7-12(2)20(11)15(21)10-23-17-18-14-9-4-3-8-13(14)16(22)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135519937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).